On the complementarity of X-ray and NMR data

[Display omitted] •X-ray diffraction and NMR spectroscopy are complementary sources of information.•Even at atomic resolution, NMR data improves the accuracy of X-ray structures.•Real local discrepancies between solution and crystals are highlighted.•For HEWL, a better agreement is found for the crystal forms with looser packing. X-ray crystallography and NMR contain complementary information for the structural characterization of biological macromolecules. X-ray diffraction is primarily sensitive to the overall shape of the molecule, whereas NMR is mostly sensitive to the atomic detail. Their combination can therefore provide a stronger justification for the resulting structure. For their combination we have recently proposed REFMAC-NMR, which relies on primary data from both techniques for joint refinement. This possibility raises the compelling question of how far the complementarity can be extended. In this paper, we describe an integrative approach to the refinement with NMR data of four X-ray structures of hen-egg-white lysozyme, solved at atomic resolution in four different crystal forms, and we demonstrate that the outcome critically depends on the crystal form itself, reflecting the sensitivity of NMR to fine details.